Information card for entry 7248194

Structure parameters

• Formula: C5 H14 N14 O6
• Calculated formula: C5 H14 N14 O6
• SMILES: O=N(=O)c1nn[n-]c1C(=N([O-])=O)N(=O)=O.NC(=[NH2+])NN.NNC(=[NH2+])N
• Title of publication: Synthesis of energetic salts based on 4-nitro-5-dinitromethyl-1,2,3-1H-triazole
• Authors of publication: Zhao, Pinxu; Lin, Qiuhan; Huang, Haifeng; Li, Xiaoqiang; Yang, Jun
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 12
• Pages of publication: 1730 - 1737
• a: 17.215 ± 0.002 Å
• b: 6.5819 ± 0.0007 Å
• c: 13.6351 ± 0.0018 Å
• α: 90°
• β: 107.543 ± 0.004°
• γ: 90°
• Cell volume: 1473.1 ± 0.3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No